Re: CCL:W:gOpenMol and Gamess MO plotting
- From: Brian Salter-Duke <b_duke_at_octa4.net.au>
- Subject: Re: CCL:W:gOpenMol and Gamess MO plotting
- Date: Tue, 7 Jun 2005 08:29:44 +0930
On Mon, Jun 06, 2005 at 10:19:15AM +0200, Fco. Javier Modrego wrote:
> At 01:11 -0400 3/6/05, Gustavo, , Mercier wrote:
> >I am interested in plotting MO's computed using GAMESS-US. I've
> >tried several programs with limited succes (molden, molekel,
> >orbdraw) and now I am trying gOpenMol.
> >Looking at the manual etc I need to generate a cube file that will
> >be converted to the plt format read by gOpenMol using a plugin.
> >However, it is not clear to me how to generate the cube file using
> Look at the keyword PLTORB in the $CONTRL section of the Gamess'
> manual, then as stated in the gOpenMol pages, use Gamess2plt to
> convert a Gamess "cube" PUNCH file to a plt file. Otherwise if
> can use a Mac , the program MacMolPlt is the easiest way of doing
> what you need.
I thought that PLTORB and cube were completely different. PLTORB gives a
2-dimensional grid but this is calculated in the pltorb graphics program
> from the data in the PUNCH file. A cube file contains the values in a
3-dimension grid that can indeed be translated into a plt file for
gOpenMol. I do not see how PLTORB in $CONTRL can give you anything that
can be used by gOpenMol. Am I confused?
> I hope this can help you,
> Dr. F.J. Modrego
> Department of Inorganic Chemistry
> Facultad de Ciencias
> University of Zaragoza
> 50009 ZARAGOZA
> Tel <34>-976-762288
> Fax <34>-976-761187
> E-mail: modrego_at_unizar.es
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Brian Salter-Duke (Brian Duke) b_duke_at_octa4.net.au
Post: 626 Melbourne Road, Spotswood, Vic 3015, Australia.
Phone: 03-93992847. Web: http://members.iinet.net.au/~linden1/brian/
Honorary Researcher, Chemistry, Melbourne Univ, & Med. Chem., Monash Univ.